[5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

C22H37N3O — CID 139561969

IUPAC[5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESCC[C@H]1CC[C@H]2[C@H](CN)[C@@H](C3(C)Cc4cn[nH]c4CC3CO)CC[C@]12C
InChIInChI=1S/C22H37N3O/c1-4-15-5-6-18-17(11-23)19(7-8-21(15,18)2)22(3)10-14-12-24-25-20(14)9-16(22)13-26/h12,15-19,26H,4-11,13,23H2,1-3H3,(H,24,25)/t15-,16?,17-,18-,19-,21+,22?/m0/s1
InChIKeyLRJWTKRVSOJCHL-USPLNYHOSA-N
MW359.56 g/mol
LogP3.55
Rot. Bonds4

About [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

[5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (PubChem CID 139561969) has the molecular formula C22H37N3O and a molecular weight of 359.56 g/mol. Its IUPAC name is [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.

Molecular Properties

Compound Name[5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
PubChem CID139561969
Molecular FormulaC22H37N3O
Molecular Weight359.56 g/mol
Exact Mass359.29
IUPAC Name[5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESCC[C@H]1CC[C@H]2[C@H](CN)[C@@H](C3(C)Cc4cn[nH]c4CC3CO)CC[C@]12C
InChIInChI=1S/C22H37N3O/c1-4-15-5-6-18-17(11-23)19(7-8-21(15,18)2)22(3)10-14-12-24-25-20(14)9-16(22)13-26/h12,15-19,26H,4-11,13,23H2,1-3H3,(H,24,25)/t15-,16?,17-,18-,19-,21+,22?/m0/s1
InChIKeyLRJWTKRVSOJCHL-USPLNYHOSA-N
XLogP3.55
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The IUPAC name of [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (CID 139561969) is [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.
What is the SMILES notation for [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The canonical SMILES for [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is CC[C@H]1CC[C@H]2[C@H](CN)[C@@H](C3(C)Cc4cn[nH]c4CC3CO)CC[C@]12C.
What is the InChIKey of [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The InChIKey is LRJWTKRVSOJCHL-USPLNYHOSA-N. The full InChI is InChI=1S/C22H37N3O/c1-4-15-5-6-18-17(11-23)19(7-8-21(15,18)2)22(3)10-14-12-24-25-20(14)9-16(22)13-26/h12,15-19,26H,4-11,13,23H2,1-3H3,(H,24,25)/t15-,16?,17-,18-,19-,21+,22?/m0/s1.
What are the key properties of [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
[5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol has a molecular weight of 359.56 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1-ethyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is sourced from PubChem (CID 139561969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).